Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Julia Westermayr"'
Autor:
Klaudia Cseh, Heiko Geisler, Kristina Stanojkovska, Julia Westermayr, Philipp Brunmayr, Dominik Wenisch, Natalie Gajic, Michaela Hejl, Martin Schaier, Gunda Koellensperger, Michael A. Jakupec, Philipp Marquetand, Wolfgang Kandioller
Publikováno v:
Pharmaceutics, Vol 14, Iss 11, p 2466 (2022)
The main purpose of this study was to synthesize a new set of naphthoquinone-based ruthenium(II) arene complexes and to develop an understanding of their mode of action. This study systematically reviews the steps of synthesis, aiming to provide a si
Externí odkaz:
https://doaj.org/article/44bade57a6da472699725b6490e5fc1f
Publikováno v:
The Journal of Physical Chemistry Letters. 13:3812-3818
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system into two different regions that are treated at different levels of th
Autor:
Mohammad Atif Faiz Afzal, Mario Barbatti, Stefano Battaglia, Liqun Cao, Tucker Carrington, Rose K. Cersonsky, Bili Chen, Guanhua Chen, Bruno Cuevas-Zuviría, Leyuan Cui, Hongsheng Dai, Sandip De, Pavlo O. Dral, Ignacio Fdez. Galván, Owen Fresse-Colson, Gang Fu, Fuchun Ge, Johannes Hachmann, Mojtaba Haghighatlari, Yi-Fan Hou, Eugen Hruska, Manabu Ihara, Bin Jiang, Hong Jiang, Jun Jiang, Grier M. Jones, Alexei A. Kananenka, Julien Lam, Zhenggang Lan, Gaétan Laurens, Wei Liang, Roland Lindh, Fang Liu, Hong Liu, Zhi-Pan Liu, Sergei Manzhos, Philipp Marquetand, Jiawei Peng, Max Pinheiro Jr, Aatish Pradhan, Jan Řezáč, P.D.Varuna S. Pathirage, Cheng Shang, Aditya Sonpal, Peifeng Su, Huai-Yang Sun, Gauthier Tallec, Arif Ullah, Gaurav Vishwakarma, Konstantinos D. Vogiatzis, Jingchun Wang, Shuai Wang, Julia Westermayr, Jiang Wu, Xun Wu, Bao-Xin Xue, Jinzhe Zeng, Lina Zhang, Yaolong Zhang, Yi Zhao, Xiao Zheng, Xinxin Zhong, Tong Zhu, Yifei Zhu, Tetiana Zubatiuk
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ed5888a7f4b03ffdc888de345270d64
https://doi.org/10.1016/b978-0-323-90049-2.09990-x
https://doi.org/10.1016/b978-0-323-90049-2.09990-x
Autor:
Klaudia Cseh, Heiko Geisler, Natalie Gajic, Valentin Fuchs, Michael A. Jakupec, Michaela Hejl, Philipp Marquetand, Julia Westermayr, Wolfgang Kandioller, Sophia Harringer, Sarah Plutzar, Dominik Wenisch
Publikováno v:
Inorganic Chemistry
A series of nine RuII arene complexes bearing tridentate naphthoquinone-based N,O,O-ligands was synthesized and characterized. Aqueous stability and their hydrolysis mechanism were investigated via UV/vis photometry, HPLC-MS, and density functional t
Autor:
Julia Westermayr, Philipp Marquetand
Publikováno v:
Chemical Reviews
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical calculations, which
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an important role
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::596ba11cb106fd4a91759dc3e62fead7
http://arxiv.org/abs/2202.13009
http://arxiv.org/abs/2202.13009
The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures, produced through generative
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec4ae0874084c1818d16b855fbbad9ea
Publikováno v:
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ISBN: 9780124095472
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a038df5c8dab8420e85e4a0abb9c2610
https://doi.org/10.1016/b978-0-12-821978-2.00031-3
https://doi.org/10.1016/b978-0-12-821978-2.00031-3
Publikováno v:
The Journal of Physical Chemistry Letters
In recent years, deep learning has become a part of our everyday life and is revolutionizing quantum chemistry as well. In this work, we show how deep learning can be used to advance the research field of photochemistry by learning all important prop